GENERAL INFO

Title: 000111313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -502.356801983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2288 -1.2160 -1.2677 1.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0750 -68.7558 -70.4272 -3.3936 -2.9720 -3.1304

JOB |

Energies

Energy Value Units
SCF Done: -502.356787944 Eh
Zero-point correction 0.235719 Eh
Thermal correction to Energy 0.247729 Eh
Thermal correction to Enthalpy 0.248673 Eh
Thermal correction to Gibbs Free Energy 0.197409 Eh
Sum of electronic and zero-point Energies -502.121069 Eh
Sum of electronic and thermal Energies -502.109059 Eh
Sum of electronic and thermal Enthalpies -502.108115 Eh
Sum of electronic and thermal Free Energies -502.159379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2034 1.1122 -1.3635 1.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9417 -68.4216 -70.9253 -3.0251 3.0601 3.0553

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